Starting phenix.real_space_refine on Mon Jun 9 23:26:05 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.cif Found real_map, /net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.98 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.map" model { file = "/net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9fef_50340/06_2025/9fef_50340.cif" } resolution = 2.98 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.044 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 62 5.16 5 C 7106 2.51 5 N 1959 2.21 5 O 2065 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 11192 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 2320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 314, 2320 Classifications: {'peptide': 314} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 291} Chain breaks: 1 Chain: "B" Number of atoms: 2304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 312, 2304 Classifications: {'peptide': 312} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 289} Chain breaks: 1 Chain: "C" Number of atoms: 2326 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2326 Classifications: {'peptide': 315} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 292} Chain breaks: 1 Chain: "D" Number of atoms: 2320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 314, 2320 Classifications: {'peptide': 314} Link IDs: {'PTRANS': 22, 'TRANS': 291} Chain breaks: 1 Chain: "E" Number of atoms: 1922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1922 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 9, 'TRANS': 237} Chain breaks: 2 Time building chain proxies: 7.64, per 1000 atoms: 0.68 Number of scatterers: 11192 At special positions: 0 Unit cell: (88.2, 102.48, 138.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 62 16.00 O 2065 8.00 N 1959 7.00 C 7106 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.78 Conformation dependent library (CDL) restraints added in 1.6 seconds 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2748 Finding SS restraints... Secondary structure from input PDB file: 61 helices and 12 sheets defined 55.1% alpha, 10.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.32 Creating SS restraints... Processing helix chain 'A' and resid 11 through 25 removed outlier: 4.041A pdb=" N SER A 16 " --> pdb=" O GLY A 12 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 47 Processing helix chain 'A' and resid 69 through 76 Processing helix chain 'A' and resid 97 through 115 removed outlier: 3.510A pdb=" N ASP A 109 " --> pdb=" O GLY A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 145 Proline residue: A 135 - end of helix Processing helix chain 'A' and resid 148 through 150 No H-bonds generated for 'chain 'A' and resid 148 through 150' Processing helix chain 'A' and resid 156 through 171 removed outlier: 4.193A pdb=" N GLY A 160 " --> pdb=" O SER A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 197 removed outlier: 3.524A pdb=" N ILE A 197 " --> pdb=" O TYR A 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 194 through 197' Processing helix chain 'A' and resid 206 through 216 Processing helix chain 'A' and resid 216 through 225 removed outlier: 3.607A pdb=" N GLU A 220 " --> pdb=" O VAL A 216 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL A 221 " --> pdb=" O ALA A 217 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL A 222 " --> pdb=" O GLY A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 252 Processing helix chain 'A' and resid 294 through 319 removed outlier: 3.684A pdb=" N LYS A 310 " --> pdb=" O GLY A 306 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA A 319 " --> pdb=" O GLY A 315 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 25 removed outlier: 3.969A pdb=" N SER B 16 " --> pdb=" O GLY B 12 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ARG B 23 " --> pdb=" O LEU B 19 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU B 24 " --> pdb=" O LEU B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 38 through 47 removed outlier: 3.675A pdb=" N VAL B 42 " --> pdb=" O GLY B 38 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASP B 45 " --> pdb=" O GLY B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 76 Processing helix chain 'B' and resid 100 through 118 removed outlier: 3.688A pdb=" N SER B 116 " --> pdb=" O LEU B 112 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N VAL B 117 " --> pdb=" O THR B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 129 through 145 removed outlier: 3.651A pdb=" N THR B 134 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Proline residue: B 135 - end of helix removed outlier: 3.602A pdb=" N ILE B 144 " --> pdb=" O THR B 140 " (cutoff:3.500A) Processing helix chain 'B' and resid 148 through 150 No H-bonds generated for 'chain 'B' and resid 148 through 150' Processing helix chain 'B' and resid 156 through 170 removed outlier: 4.227A pdb=" N GLY B 160 " --> pdb=" O SER B 156 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA B 170 " --> pdb=" O PHE B 166 " (cutoff:3.500A) Processing helix chain 'B' and resid 194 through 197 removed outlier: 3.916A pdb=" N ILE B 197 " --> pdb=" O TYR B 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 194 through 197' Processing helix chain 'B' and resid 206 through 216 Processing helix chain 'B' and resid 216 through 225 removed outlier: 3.882A pdb=" N GLU B 220 " --> pdb=" O VAL B 216 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N VAL B 221 " --> pdb=" O ALA B 217 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 251 removed outlier: 3.807A pdb=" N MET B 235 " --> pdb=" O ALA B 231 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 318 removed outlier: 3.919A pdb=" N GLY B 306 " --> pdb=" O GLU B 302 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL B 307 " --> pdb=" O GLU B 303 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE B 318 " --> pdb=" O LYS B 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 23 removed outlier: 4.202A pdb=" N SER C 16 " --> pdb=" O GLY C 12 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG C 23 " --> pdb=" O LEU C 19 " (cutoff:3.500A) Processing helix chain 'C' and resid 38 through 47 removed outlier: 3.767A pdb=" N ASP C 45 " --> pdb=" O GLY C 41 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER C 47 " --> pdb=" O ALA C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 69 through 76 Processing helix chain 'C' and resid 97 through 116 removed outlier: 3.871A pdb=" N ASN C 101 " --> pdb=" O ASP C 97 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N VAL C 102 " --> pdb=" O ASP C 98 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLY C 105 " --> pdb=" O ASN C 101 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE C 106 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER C 116 " --> pdb=" O LEU C 112 " (cutoff:3.500A) Processing helix chain 'C' and resid 129 through 145 Proline residue: C 135 - end of helix Processing helix chain 'C' and resid 148 through 150 No H-bonds generated for 'chain 'C' and resid 148 through 150' Processing helix chain 'C' and resid 157 through 171 Processing helix chain 'C' and resid 206 through 216 Processing helix chain 'C' and resid 216 through 225 removed outlier: 3.867A pdb=" N GLU C 220 " --> pdb=" O VAL C 216 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL C 221 " --> pdb=" O ALA C 217 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL C 222 " --> pdb=" O GLY C 218 " (cutoff:3.500A) Processing helix chain 'C' and resid 233 through 251 Processing helix chain 'C' and resid 294 through 320 removed outlier: 3.822A pdb=" N GLU C 299 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N MET C 300 " --> pdb=" O VAL C 296 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LYS C 310 " --> pdb=" O GLY C 306 " (cutoff:3.500A) Processing helix chain 'D' and resid 11 through 25 removed outlier: 3.817A pdb=" N GLN D 15 " --> pdb=" O GLY D 11 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N SER D 16 " --> pdb=" O GLY D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 38 through 47 removed outlier: 4.453A pdb=" N ASP D 45 " --> pdb=" O GLY D 41 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU D 46 " --> pdb=" O VAL D 42 " (cutoff:3.500A) Processing helix chain 'D' and resid 69 through 76 removed outlier: 3.513A pdb=" N GLU D 74 " --> pdb=" O PRO D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 116 removed outlier: 4.364A pdb=" N VAL D 102 " --> pdb=" O ASP D 98 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER D 116 " --> pdb=" O LEU D 112 " (cutoff:3.500A) Processing helix chain 'D' and resid 129 through 145 Proline residue: D 135 - end of helix Processing helix chain 'D' and resid 156 through 171 removed outlier: 4.250A pdb=" N GLY D 160 " --> pdb=" O SER D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 194 through 197 removed outlier: 3.755A pdb=" N ILE D 197 " --> pdb=" O TYR D 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 194 through 197' Processing helix chain 'D' and resid 206 through 215 Processing helix chain 'D' and resid 216 through 225 removed outlier: 3.523A pdb=" N GLU D 220 " --> pdb=" O VAL D 216 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL D 221 " --> pdb=" O ALA D 217 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL D 222 " --> pdb=" O GLY D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 232 through 251 removed outlier: 3.578A pdb=" N MET D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 319 removed outlier: 3.734A pdb=" N GLY D 306 " --> pdb=" O GLU D 302 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL D 307 " --> pdb=" O GLU D 303 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 371 removed outlier: 3.726A pdb=" N GLN E 371 " --> pdb=" O ILE E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 375 through 382 Processing helix chain 'E' and resid 395 through 404 Processing helix chain 'E' and resid 408 through 423 Processing helix chain 'E' and resid 426 through 440 removed outlier: 3.652A pdb=" N HIS E 430 " --> pdb=" O ASP E 426 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 457 removed outlier: 3.815A pdb=" N GLN E 457 " --> pdb=" O TRP E 453 " (cutoff:3.500A) Processing helix chain 'E' and resid 495 through 507 Processing helix chain 'E' and resid 510 through 523 removed outlier: 3.515A pdb=" N LEU E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) Processing helix chain 'E' and resid 526 through 541 Processing helix chain 'E' and resid 544 through 558 removed outlier: 3.602A pdb=" N TRP E 548 " --> pdb=" O ASP E 544 " (cutoff:3.500A) Processing helix chain 'E' and resid 570 through 575 Processing helix chain 'E' and resid 578 through 592 removed outlier: 3.791A pdb=" N MET E 582 " --> pdb=" O TYR E 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 594 through 611 removed outlier: 3.518A pdb=" N ALA E 598 " --> pdb=" O GLN E 594 " (cutoff:3.500A) Processing helix chain 'E' and resid 617 through 638 removed outlier: 3.893A pdb=" N GLY E 626 " --> pdb=" O ILE E 622 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU E 627 " --> pdb=" O ALA E 623 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU E 637 " --> pdb=" O MET E 633 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N MET E 638 " --> pdb=" O THR E 634 " (cutoff:3.500A) Processing helix chain 'E' and resid 640 through 648 removed outlier: 3.680A pdb=" N TRP E 648 " --> pdb=" O VAL E 644 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 55 through 59 removed outlier: 6.290A pdb=" N LEU A 31 " --> pdb=" O LYS A 57 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ALA A 59 " --> pdb=" O LEU A 31 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU A 33 " --> pdb=" O ALA A 59 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N VAL A 4 " --> pdb=" O SER A 32 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N TYR A 34 " --> pdb=" O VAL A 4 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N VAL A 6 " --> pdb=" O TYR A 34 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N ASN A 3 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N VAL A 83 " --> pdb=" O ASN A 3 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N ALA A 5 " --> pdb=" O VAL A 83 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 181 through 183 Processing sheet with id=AA3, first strand: chain 'A' and resid 257 through 261 removed outlier: 3.699A pdb=" N ALA A 260 " --> pdb=" O MET A 275 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N MET A 275 " --> pdb=" O ALA A 260 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N ARG A 287 " --> pdb=" O PRO A 276 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N VAL A 278 " --> pdb=" O GLU A 285 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 55 through 59 removed outlier: 6.081A pdb=" N LEU B 31 " --> pdb=" O LYS B 57 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N ALA B 59 " --> pdb=" O LEU B 31 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N LEU B 33 " --> pdb=" O ALA B 59 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ASN B 3 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N VAL B 83 " --> pdb=" O ASN B 3 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA B 5 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N PHE B 123 " --> pdb=" O LEU B 153 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 181 through 183 Processing sheet with id=AA6, first strand: chain 'B' and resid 257 through 261 removed outlier: 3.614A pdb=" N ALA B 260 " --> pdb=" O MET B 275 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N ARG B 287 " --> pdb=" O PRO B 276 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N VAL B 278 " --> pdb=" O GLU B 285 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 55 through 60 removed outlier: 6.084A pdb=" N LEU C 31 " --> pdb=" O LYS C 57 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ALA C 59 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N LEU C 33 " --> pdb=" O ALA C 59 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N VAL C 4 " --> pdb=" O SER C 32 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N TYR C 34 " --> pdb=" O VAL C 4 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL C 6 " --> pdb=" O TYR C 34 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN C 3 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N VAL C 83 " --> pdb=" O ASN C 3 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N ALA C 5 " --> pdb=" O VAL C 83 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N PHE C 82 " --> pdb=" O CYS C 124 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N PHE C 123 " --> pdb=" O LEU C 153 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'C' and resid 181 through 183 Processing sheet with id=AA9, first strand: chain 'C' and resid 257 through 261 removed outlier: 3.764A pdb=" N ALA C 260 " --> pdb=" O MET C 275 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N MET C 275 " --> pdb=" O ALA C 260 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ARG C 287 " --> pdb=" O PRO C 276 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N VAL C 278 " --> pdb=" O GLU C 285 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 55 through 60 removed outlier: 3.961A pdb=" N ASP D 35 " --> pdb=" O ALA D 59 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N VAL D 4 " --> pdb=" O SER D 32 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N TYR D 34 " --> pdb=" O VAL D 4 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL D 6 " --> pdb=" O TYR D 34 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N PHE D 123 " --> pdb=" O LEU D 153 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 181 through 183 Processing sheet with id=AB3, first strand: chain 'D' and resid 257 through 259 removed outlier: 5.160A pdb=" N ARG D 287 " --> pdb=" O PRO D 276 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N VAL D 278 " --> pdb=" O GLU D 285 " (cutoff:3.500A) 560 hydrogen bonds defined for protein. 1665 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.06 Time building geometry restraints manager: 3.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.86 - 1.09: 1 1.09 - 1.31: 1881 1.31 - 1.53: 7788 1.53 - 1.75: 1611 1.75 - 1.97: 106 Bond restraints: 11387 Sorted by residual: bond pdb=" CG PRO D 173 " pdb=" CD PRO D 173 " ideal model delta sigma weight residual 1.503 0.865 0.638 3.40e-02 8.65e+02 3.53e+02 bond pdb=" CB PRO D 173 " pdb=" CG PRO D 173 " ideal model delta sigma weight residual 1.492 1.968 -0.476 5.00e-02 4.00e+02 9.05e+01 bond pdb=" N PRO D 173 " pdb=" CD PRO D 173 " ideal model delta sigma weight residual 1.473 1.562 -0.089 1.40e-02 5.10e+03 4.07e+01 bond pdb=" CA PRO D 173 " pdb=" CB PRO D 173 " ideal model delta sigma weight residual 1.534 1.441 0.093 1.79e-02 3.12e+03 2.70e+01 bond pdb=" C HIS D 172 " pdb=" N PRO D 173 " ideal model delta sigma weight residual 1.337 1.379 -0.043 1.06e-02 8.90e+03 1.65e+01 ... (remaining 11382 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.64: 15484 6.64 - 13.27: 12 13.27 - 19.91: 2 19.91 - 26.55: 0 26.55 - 33.19: 3 Bond angle restraints: 15501 Sorted by residual: angle pdb=" N PRO D 173 " pdb=" CD PRO D 173 " pdb=" CG PRO D 173 " ideal model delta sigma weight residual 103.20 70.01 33.19 1.50e+00 4.44e-01 4.90e+02 angle pdb=" CA PRO D 173 " pdb=" CB PRO D 173 " pdb=" CG PRO D 173 " ideal model delta sigma weight residual 104.50 72.67 31.83 1.90e+00 2.77e-01 2.81e+02 angle pdb=" N PRO D 173 " pdb=" CA PRO D 173 " pdb=" CB PRO D 173 " ideal model delta sigma weight residual 103.20 88.39 14.81 9.50e-01 1.11e+00 2.43e+02 angle pdb=" CB PRO D 173 " pdb=" CG PRO D 173 " pdb=" CD PRO D 173 " ideal model delta sigma weight residual 106.10 74.71 31.39 3.20e+00 9.77e-02 9.62e+01 angle pdb=" CA PRO D 173 " pdb=" N PRO D 173 " pdb=" CD PRO D 173 " ideal model delta sigma weight residual 112.00 102.42 9.58 1.40e+00 5.10e-01 4.69e+01 ... (remaining 15496 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 5980 17.93 - 35.87: 723 35.87 - 53.80: 189 53.80 - 71.74: 32 71.74 - 89.67: 11 Dihedral angle restraints: 6935 sinusoidal: 2666 harmonic: 4269 Sorted by residual: dihedral pdb=" CA HIS D 172 " pdb=" C HIS D 172 " pdb=" N PRO D 173 " pdb=" CA PRO D 173 " ideal model delta harmonic sigma weight residual 180.00 126.91 53.09 0 5.00e+00 4.00e-02 1.13e+02 dihedral pdb=" CA ALA E 564 " pdb=" C ALA E 564 " pdb=" N LEU E 565 " pdb=" CA LEU E 565 " ideal model delta harmonic sigma weight residual 180.00 135.67 44.33 0 5.00e+00 4.00e-02 7.86e+01 dihedral pdb=" N PRO D 173 " pdb=" C PRO D 173 " pdb=" CA PRO D 173 " pdb=" CB PRO D 173 " ideal model delta harmonic sigma weight residual 115.10 96.71 18.39 0 2.50e+00 1.60e-01 5.41e+01 ... (remaining 6932 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.071: 1651 0.071 - 0.142: 218 0.142 - 0.213: 3 0.213 - 0.284: 1 0.284 - 0.355: 2 Chirality restraints: 1875 Sorted by residual: chirality pdb=" CA ASN C 128 " pdb=" N ASN C 128 " pdb=" C ASN C 128 " pdb=" CB ASN C 128 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.14e+00 chirality pdb=" CA ASN B 128 " pdb=" N ASN B 128 " pdb=" C ASN B 128 " pdb=" CB ASN B 128 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.68e+00 chirality pdb=" CA ASN A 128 " pdb=" N ASN A 128 " pdb=" C ASN A 128 " pdb=" CB ASN A 128 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.80e+00 ... (remaining 1872 not shown) Planarity restraints: 2004 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS D 172 " -0.101 5.00e-02 4.00e+02 1.46e-01 3.39e+01 pdb=" N PRO D 173 " 0.251 5.00e-02 4.00e+02 pdb=" CA PRO D 173 " -0.076 5.00e-02 4.00e+02 pdb=" CD PRO D 173 " -0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR C 127 " 0.021 2.00e-02 2.50e+03 4.32e-02 1.87e+01 pdb=" C THR C 127 " -0.075 2.00e-02 2.50e+03 pdb=" O THR C 127 " 0.029 2.00e-02 2.50e+03 pdb=" N ASN C 128 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN C 128 " -0.017 2.00e-02 2.50e+03 3.36e-02 1.13e+01 pdb=" C ASN C 128 " 0.058 2.00e-02 2.50e+03 pdb=" O ASN C 128 " -0.020 2.00e-02 2.50e+03 pdb=" N PRO C 129 " -0.021 2.00e-02 2.50e+03 ... (remaining 2001 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 383 2.72 - 3.26: 10977 3.26 - 3.81: 17850 3.81 - 4.35: 21756 4.35 - 4.90: 37846 Nonbonded interactions: 88812 Sorted by model distance: nonbonded pdb=" O LEU C 25 " pdb=" NH2 ARG C 51 " model vdw 2.173 3.120 nonbonded pdb=" O LEU A 25 " pdb=" NH2 ARG A 51 " model vdw 2.206 3.120 nonbonded pdb=" OG1 THR A 264 " pdb=" O CYS A 270 " model vdw 2.216 3.040 nonbonded pdb=" O LEU B 25 " pdb=" NH2 ARG B 51 " model vdw 2.247 3.120 nonbonded pdb=" O ASN C 128 " pdb=" N VAL C 130 " model vdw 2.288 3.120 ... (remaining 88807 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 1 through 318) selection = chain 'B' selection = (chain 'C' and resid 1 through 318) selection = (chain 'D' and resid 1 through 318) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.930 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.450 Check model and map are aligned: 0.090 Set scattering table: 0.120 Process input model: 29.970 Find NCS groups from input model: 0.520 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:15.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 48.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8244 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.638 11387 Z= 0.281 Angle : 0.830 33.187 15501 Z= 0.479 Chirality : 0.046 0.355 1875 Planarity : 0.006 0.146 2004 Dihedral : 16.727 89.670 4187 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.74 % Favored : 93.99 % Rotamer: Outliers : 0.58 % Allowed : 23.74 % Favored : 75.68 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.22), residues: 1480 helix: 1.47 (0.19), residues: 764 sheet: -1.44 (0.38), residues: 158 loop : -1.49 (0.27), residues: 558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 548 HIS 0.004 0.001 HIS C 268 PHE 0.011 0.001 PHE A 27 TYR 0.013 0.001 TYR E 568 ARG 0.004 0.000 ARG E 570 Details of bonding type rmsd hydrogen bonds : bond 0.15242 ( 560) hydrogen bonds : angle 4.99414 ( 1665) covalent geometry : bond 0.00827 (11387) covalent geometry : angle 0.83017 (15501) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 102 time to evaluate : 1.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 7 outliers final: 3 residues processed: 108 average time/residue: 1.4152 time to fit residues: 164.3728 Evaluate side-chains 96 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 93 time to evaluate : 1.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 72 LEU Chi-restraints excluded: chain B residue 128 ASN Chi-restraints excluded: chain C residue 132 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 124 optimal weight: 40.0000 chunk 112 optimal weight: 3.9990 chunk 62 optimal weight: 5.9990 chunk 38 optimal weight: 3.9990 chunk 75 optimal weight: 0.9980 chunk 59 optimal weight: 0.9990 chunk 116 optimal weight: 0.8980 chunk 44 optimal weight: 2.9990 chunk 70 optimal weight: 0.9980 chunk 86 optimal weight: 0.9980 chunk 134 optimal weight: 5.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 128 ASN ** E 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 533 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.159852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.109016 restraints weight = 11867.736| |-----------------------------------------------------------------------------| r_work (start): 0.3136 rms_B_bonded: 1.79 r_work: 0.3011 rms_B_bonded: 1.93 restraints_weight: 0.5000 r_work: 0.2896 rms_B_bonded: 3.13 restraints_weight: 0.2500 r_work (final): 0.2896 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8267 moved from start: 0.0777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 11387 Z= 0.133 Angle : 0.592 11.152 15501 Z= 0.298 Chirality : 0.045 0.259 1875 Planarity : 0.005 0.074 2004 Dihedral : 5.098 50.658 1602 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 3.64 % Allowed : 22.17 % Favored : 74.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.22), residues: 1480 helix: 1.61 (0.19), residues: 779 sheet: -1.36 (0.38), residues: 158 loop : -1.46 (0.27), residues: 543 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 548 HIS 0.005 0.001 HIS D 172 PHE 0.012 0.001 PHE A 27 TYR 0.008 0.001 TYR C 194 ARG 0.003 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03768 ( 560) hydrogen bonds : angle 3.74746 ( 1665) covalent geometry : bond 0.00311 (11387) covalent geometry : angle 0.59163 (15501) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 109 time to evaluate : 1.272 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 248 LYS cc_start: 0.8301 (OUTLIER) cc_final: 0.8010 (mttp) REVERT: B 235 MET cc_start: 0.8212 (tpt) cc_final: 0.7486 (mtp) REVERT: C 1 MET cc_start: 0.6348 (mtt) cc_final: 0.5717 (tmt) REVERT: C 228 ARG cc_start: 0.7546 (OUTLIER) cc_final: 0.7345 (mtm110) outliers start: 44 outliers final: 15 residues processed: 140 average time/residue: 1.1687 time to fit residues: 178.1917 Evaluate side-chains 113 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 96 time to evaluate : 1.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 228 ARG Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 216 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 113 optimal weight: 0.8980 chunk 144 optimal weight: 20.0000 chunk 38 optimal weight: 1.9990 chunk 141 optimal weight: 2.9990 chunk 122 optimal weight: 5.9990 chunk 44 optimal weight: 0.9990 chunk 55 optimal weight: 0.6980 chunk 46 optimal weight: 4.9990 chunk 17 optimal weight: 0.5980 chunk 115 optimal weight: 7.9990 chunk 147 optimal weight: 7.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 559 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.159146 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.108506 restraints weight = 11907.410| |-----------------------------------------------------------------------------| r_work (start): 0.3126 rms_B_bonded: 1.84 r_work: 0.2998 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.2883 rms_B_bonded: 3.08 restraints_weight: 0.2500 r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.1058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 11387 Z= 0.131 Angle : 0.575 8.125 15501 Z= 0.287 Chirality : 0.044 0.267 1875 Planarity : 0.005 0.093 2004 Dihedral : 4.833 50.466 1597 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 5.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 3.47 % Allowed : 22.33 % Favored : 74.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.22), residues: 1480 helix: 1.71 (0.19), residues: 782 sheet: -1.34 (0.37), residues: 158 loop : -1.54 (0.26), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 548 HIS 0.003 0.001 HIS B 268 PHE 0.011 0.001 PHE A 27 TYR 0.007 0.001 TYR B 261 ARG 0.003 0.000 ARG B 96 Details of bonding type rmsd hydrogen bonds : bond 0.03610 ( 560) hydrogen bonds : angle 3.55527 ( 1665) covalent geometry : bond 0.00312 (11387) covalent geometry : angle 0.57510 (15501) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 98 time to evaluate : 1.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 248 LYS cc_start: 0.8203 (OUTLIER) cc_final: 0.7918 (mttp) REVERT: B 1 MET cc_start: 0.7007 (OUTLIER) cc_final: 0.6461 (pmm) REVERT: B 223 LYS cc_start: 0.7562 (ttmt) cc_final: 0.6894 (tttp) REVERT: B 235 MET cc_start: 0.8136 (tpt) cc_final: 0.7396 (mtp) REVERT: C 1 MET cc_start: 0.6625 (mtt) cc_final: 0.5819 (tmt) REVERT: C 228 ARG cc_start: 0.7531 (OUTLIER) cc_final: 0.7313 (mtm110) REVERT: C 275 MET cc_start: 0.8455 (OUTLIER) cc_final: 0.8076 (pmm) REVERT: C 293 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7245 (pt) REVERT: E 555 LEU cc_start: 0.6670 (mt) cc_final: 0.6418 (mt) outliers start: 42 outliers final: 20 residues processed: 128 average time/residue: 1.3066 time to fit residues: 180.8884 Evaluate side-chains 122 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 97 time to evaluate : 1.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 102 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 228 ARG Chi-restraints excluded: chain C residue 275 MET Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 205 SER Chi-restraints excluded: chain D residue 216 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 82 optimal weight: 0.8980 chunk 146 optimal weight: 20.0000 chunk 56 optimal weight: 3.9990 chunk 35 optimal weight: 1.9990 chunk 75 optimal weight: 0.9980 chunk 119 optimal weight: 0.3980 chunk 67 optimal weight: 1.9990 chunk 104 optimal weight: 1.9990 chunk 79 optimal weight: 0.7980 chunk 25 optimal weight: 0.7980 chunk 109 optimal weight: 0.0770 overall best weight: 0.5938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 559 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3771 r_free = 0.3771 target = 0.161649 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.110825 restraints weight = 11814.708| |-----------------------------------------------------------------------------| r_work (start): 0.3158 rms_B_bonded: 1.84 r_work: 0.3034 rms_B_bonded: 1.93 restraints_weight: 0.5000 r_work: 0.2920 rms_B_bonded: 3.14 restraints_weight: 0.2500 r_work (final): 0.2920 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8236 moved from start: 0.1272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 11387 Z= 0.109 Angle : 0.546 7.159 15501 Z= 0.271 Chirality : 0.043 0.277 1875 Planarity : 0.005 0.096 2004 Dihedral : 4.669 48.841 1597 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 5.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 3.56 % Allowed : 22.50 % Favored : 73.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.22), residues: 1480 helix: 1.95 (0.19), residues: 780 sheet: -1.30 (0.38), residues: 158 loop : -1.47 (0.26), residues: 542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 548 HIS 0.003 0.001 HIS A 185 PHE 0.009 0.001 PHE B 27 TYR 0.007 0.001 TYR A 261 ARG 0.002 0.000 ARG E 570 Details of bonding type rmsd hydrogen bonds : bond 0.03038 ( 560) hydrogen bonds : angle 3.41357 ( 1665) covalent geometry : bond 0.00249 (11387) covalent geometry : angle 0.54557 (15501) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 106 time to evaluate : 1.301 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1 MET cc_start: 0.6827 (OUTLIER) cc_final: 0.6383 (pmm) REVERT: B 223 LYS cc_start: 0.7633 (ttmt) cc_final: 0.6994 (tttp) REVERT: B 235 MET cc_start: 0.8164 (tpt) cc_final: 0.7460 (mtp) REVERT: B 263 ASP cc_start: 0.8736 (OUTLIER) cc_final: 0.8476 (t0) REVERT: E 555 LEU cc_start: 0.6676 (mt) cc_final: 0.6426 (mt) outliers start: 43 outliers final: 20 residues processed: 135 average time/residue: 1.2004 time to fit residues: 176.0452 Evaluate side-chains 120 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 98 time to evaluate : 1.146 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 263 ASP Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 101 ASN Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain E residue 565 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 83 optimal weight: 3.9990 chunk 26 optimal weight: 4.9990 chunk 54 optimal weight: 0.6980 chunk 21 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 chunk 76 optimal weight: 4.9990 chunk 81 optimal weight: 4.9990 chunk 65 optimal weight: 4.9990 chunk 103 optimal weight: 4.9990 chunk 31 optimal weight: 4.9990 chunk 44 optimal weight: 0.8980 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 139 GLN B 172 HIS E 559 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.153969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3089 r_free = 0.3089 target = 0.102302 restraints weight = 11925.722| |-----------------------------------------------------------------------------| r_work (start): 0.3040 rms_B_bonded: 1.95 r_work: 0.2911 rms_B_bonded: 1.97 restraints_weight: 0.5000 r_work: 0.2795 rms_B_bonded: 3.19 restraints_weight: 0.2500 r_work (final): 0.2795 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.1587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 11387 Z= 0.234 Angle : 0.679 8.863 15501 Z= 0.339 Chirality : 0.049 0.275 1875 Planarity : 0.006 0.107 2004 Dihedral : 5.272 55.940 1597 Min Nonbonded Distance : 2.551 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.49 % Favored : 93.51 % Rotamer: Outliers : 4.30 % Allowed : 21.51 % Favored : 74.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.05 (0.22), residues: 1480 helix: 1.50 (0.19), residues: 785 sheet: -1.42 (0.38), residues: 148 loop : -1.76 (0.25), residues: 547 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 548 HIS 0.008 0.001 HIS D 172 PHE 0.019 0.002 PHE A 27 TYR 0.014 0.002 TYR E 578 ARG 0.004 0.000 ARG C 171 Details of bonding type rmsd hydrogen bonds : bond 0.04979 ( 560) hydrogen bonds : angle 3.71359 ( 1665) covalent geometry : bond 0.00597 (11387) covalent geometry : angle 0.67923 (15501) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 100 time to evaluate : 1.274 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.8028 (OUTLIER) cc_final: 0.7410 (tp30) REVERT: A 248 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.8098 (mttp) REVERT: B 1 MET cc_start: 0.6861 (OUTLIER) cc_final: 0.6371 (pmm) REVERT: B 235 MET cc_start: 0.8243 (tpt) cc_final: 0.7515 (mtp) REVERT: C 1 MET cc_start: 0.6562 (mtt) cc_final: 0.5727 (tmt) REVERT: C 77 GLU cc_start: 0.8366 (tt0) cc_final: 0.8023 (tp30) REVERT: C 293 ILE cc_start: 0.8227 (OUTLIER) cc_final: 0.7434 (pt) REVERT: D 303 GLU cc_start: 0.7675 (OUTLIER) cc_final: 0.7285 (tp30) REVERT: E 580 ARG cc_start: 0.1374 (OUTLIER) cc_final: 0.1119 (mmt180) outliers start: 52 outliers final: 23 residues processed: 136 average time/residue: 1.2606 time to fit residues: 185.5798 Evaluate side-chains 127 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 98 time to evaluate : 1.288 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 263 ASP Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 303 GLU Chi-restraints excluded: chain E residue 580 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 146 optimal weight: 9.9990 chunk 31 optimal weight: 3.9990 chunk 83 optimal weight: 5.9990 chunk 70 optimal weight: 0.8980 chunk 67 optimal weight: 1.9990 chunk 143 optimal weight: 6.9990 chunk 65 optimal weight: 1.9990 chunk 22 optimal weight: 8.9990 chunk 79 optimal weight: 2.9990 chunk 5 optimal weight: 0.7980 chunk 23 optimal weight: 0.7980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 172 HIS E 439 ASN E 559 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.156173 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3116 r_free = 0.3116 target = 0.104265 restraints weight = 12006.372| |-----------------------------------------------------------------------------| r_work (start): 0.3072 rms_B_bonded: 1.82 r_work: 0.2957 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.2843 rms_B_bonded: 3.08 restraints_weight: 0.2500 r_work (final): 0.2843 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.1625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 11387 Z= 0.146 Angle : 0.606 9.318 15501 Z= 0.298 Chirality : 0.045 0.271 1875 Planarity : 0.005 0.111 2004 Dihedral : 5.056 54.072 1597 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.88 % Favored : 94.12 % Rotamer: Outliers : 3.97 % Allowed : 22.50 % Favored : 73.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.22), residues: 1480 helix: 1.60 (0.19), residues: 786 sheet: -1.35 (0.37), residues: 158 loop : -1.73 (0.25), residues: 536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 548 HIS 0.004 0.001 HIS D 172 PHE 0.015 0.002 PHE B 318 TYR 0.009 0.001 TYR E 568 ARG 0.003 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03825 ( 560) hydrogen bonds : angle 3.52124 ( 1665) covalent geometry : bond 0.00356 (11387) covalent geometry : angle 0.60555 (15501) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 102 time to evaluate : 1.355 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7311 (tp30) REVERT: B 1 MET cc_start: 0.6945 (OUTLIER) cc_final: 0.6475 (pmm) REVERT: B 223 LYS cc_start: 0.7623 (ttmt) cc_final: 0.7005 (tttp) REVERT: B 235 MET cc_start: 0.8217 (tpt) cc_final: 0.7536 (mtp) REVERT: B 263 ASP cc_start: 0.8769 (OUTLIER) cc_final: 0.8519 (t0) REVERT: C 1 MET cc_start: 0.6589 (mtt) cc_final: 0.5757 (tmt) REVERT: C 223 LYS cc_start: 0.7420 (ttpp) cc_final: 0.6587 (mptm) REVERT: C 286 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.8024 (mtp180) REVERT: C 293 ILE cc_start: 0.8154 (OUTLIER) cc_final: 0.7435 (pt) REVERT: E 555 LEU cc_start: 0.6393 (mt) cc_final: 0.6143 (mt) outliers start: 48 outliers final: 23 residues processed: 136 average time/residue: 1.3698 time to fit residues: 200.6172 Evaluate side-chains 124 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 96 time to evaluate : 1.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 263 ASP Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 122 CYS Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 286 ARG Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 70 optimal weight: 3.9990 chunk 39 optimal weight: 2.9990 chunk 31 optimal weight: 1.9990 chunk 121 optimal weight: 0.7980 chunk 10 optimal weight: 7.9990 chunk 36 optimal weight: 2.9990 chunk 112 optimal weight: 0.7980 chunk 86 optimal weight: 0.9980 chunk 85 optimal weight: 0.7980 chunk 30 optimal weight: 0.9990 chunk 55 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS D 131 ASN E 559 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.158510 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.107078 restraints weight = 11988.960| |-----------------------------------------------------------------------------| r_work (start): 0.3113 rms_B_bonded: 1.85 r_work: 0.2992 rms_B_bonded: 1.87 restraints_weight: 0.5000 r_work: 0.2875 rms_B_bonded: 3.08 restraints_weight: 0.2500 r_work (final): 0.2875 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8242 moved from start: 0.1683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 11387 Z= 0.120 Angle : 0.571 7.880 15501 Z= 0.282 Chirality : 0.044 0.200 1875 Planarity : 0.005 0.112 2004 Dihedral : 4.820 51.262 1597 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % Rotamer: Outliers : 3.47 % Allowed : 22.58 % Favored : 73.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.22), residues: 1480 helix: 1.85 (0.19), residues: 778 sheet: -1.24 (0.35), residues: 178 loop : -1.62 (0.26), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 548 HIS 0.004 0.001 HIS D 172 PHE 0.016 0.001 PHE B 318 TYR 0.007 0.001 TYR A 261 ARG 0.006 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03269 ( 560) hydrogen bonds : angle 3.37205 ( 1665) covalent geometry : bond 0.00285 (11387) covalent geometry : angle 0.57107 (15501) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 101 time to evaluate : 1.252 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7207 (tp30) REVERT: B 223 LYS cc_start: 0.7517 (ttmt) cc_final: 0.6890 (tttp) REVERT: B 235 MET cc_start: 0.8146 (tpt) cc_final: 0.7434 (mtp) REVERT: C 1 MET cc_start: 0.6495 (mtt) cc_final: 0.5667 (tmt) REVERT: C 223 LYS cc_start: 0.7329 (ttpp) cc_final: 0.6461 (mptm) REVERT: C 286 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7983 (mtp180) REVERT: C 293 ILE cc_start: 0.7971 (OUTLIER) cc_final: 0.7301 (pt) REVERT: D 303 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7229 (tp30) REVERT: E 555 LEU cc_start: 0.6413 (mt) cc_final: 0.6167 (mt) outliers start: 42 outliers final: 30 residues processed: 131 average time/residue: 1.2201 time to fit residues: 173.3870 Evaluate side-chains 128 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 94 time to evaluate : 1.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 50 ASP Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 122 CYS Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 286 ARG Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 303 GLU Chi-restraints excluded: chain E residue 565 LEU Chi-restraints excluded: chain E residue 568 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 2 optimal weight: 0.8980 chunk 144 optimal weight: 9.9990 chunk 133 optimal weight: 30.0000 chunk 60 optimal weight: 1.9990 chunk 73 optimal weight: 3.9990 chunk 84 optimal weight: 7.9990 chunk 130 optimal weight: 5.9990 chunk 134 optimal weight: 20.0000 chunk 62 optimal weight: 5.9990 chunk 97 optimal weight: 0.7980 chunk 118 optimal weight: 0.9980 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 172 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.155706 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.103700 restraints weight = 11953.983| |-----------------------------------------------------------------------------| r_work (start): 0.3066 rms_B_bonded: 1.86 r_work: 0.2945 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.2827 rms_B_bonded: 3.09 restraints_weight: 0.2500 r_work (final): 0.2827 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8293 moved from start: 0.1782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 11387 Z= 0.175 Angle : 0.624 10.114 15501 Z= 0.308 Chirality : 0.046 0.151 1875 Planarity : 0.006 0.118 2004 Dihedral : 5.033 54.589 1597 Min Nonbonded Distance : 2.546 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.42 % Favored : 93.58 % Rotamer: Outliers : 3.64 % Allowed : 22.58 % Favored : 73.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.22), residues: 1480 helix: 1.70 (0.19), residues: 780 sheet: -1.28 (0.37), residues: 158 loop : -1.67 (0.26), residues: 542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 548 HIS 0.005 0.001 HIS D 172 PHE 0.015 0.002 PHE A 27 TYR 0.007 0.001 TYR D 261 ARG 0.003 0.000 ARG C 51 Details of bonding type rmsd hydrogen bonds : bond 0.04138 ( 560) hydrogen bonds : angle 3.48606 ( 1665) covalent geometry : bond 0.00440 (11387) covalent geometry : angle 0.62438 (15501) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 98 time to evaluate : 1.317 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7277 (tp30) REVERT: A 248 LYS cc_start: 0.8253 (OUTLIER) cc_final: 0.7994 (mttp) REVERT: B 223 LYS cc_start: 0.7588 (ttmt) cc_final: 0.6964 (tttp) REVERT: B 235 MET cc_start: 0.8210 (tpt) cc_final: 0.7491 (mtp) REVERT: C 1 MET cc_start: 0.6547 (mtt) cc_final: 0.5722 (tmt) REVERT: C 77 GLU cc_start: 0.8314 (tt0) cc_final: 0.7994 (tp30) REVERT: C 157 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8508 (tt) REVERT: C 244 MET cc_start: 0.8557 (mmm) cc_final: 0.8356 (mmp) REVERT: C 286 ARG cc_start: 0.8190 (OUTLIER) cc_final: 0.7965 (mtp180) REVERT: C 293 ILE cc_start: 0.8095 (OUTLIER) cc_final: 0.7409 (pt) REVERT: D 303 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7216 (tp30) REVERT: E 555 LEU cc_start: 0.6296 (mt) cc_final: 0.6042 (mt) outliers start: 44 outliers final: 27 residues processed: 131 average time/residue: 1.2772 time to fit residues: 181.4617 Evaluate side-chains 130 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 97 time to evaluate : 1.181 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 122 CYS Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 157 LEU Chi-restraints excluded: chain C residue 286 ARG Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 303 GLU Chi-restraints excluded: chain E residue 504 VAL Chi-restraints excluded: chain E residue 568 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 112 optimal weight: 0.9980 chunk 130 optimal weight: 6.9990 chunk 125 optimal weight: 30.0000 chunk 59 optimal weight: 1.9990 chunk 13 optimal weight: 0.9990 chunk 31 optimal weight: 3.9990 chunk 24 optimal weight: 0.6980 chunk 79 optimal weight: 0.5980 chunk 7 optimal weight: 5.9990 chunk 100 optimal weight: 5.9990 chunk 107 optimal weight: 1.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 172 HIS D 131 ASN E 439 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.157411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.105580 restraints weight = 11986.315| |-----------------------------------------------------------------------------| r_work (start): 0.3089 rms_B_bonded: 1.85 r_work: 0.2976 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.2862 rms_B_bonded: 3.06 restraints_weight: 0.2500 r_work (final): 0.2862 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 0.1811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 11387 Z= 0.132 Angle : 0.632 17.943 15501 Z= 0.301 Chirality : 0.045 0.310 1875 Planarity : 0.005 0.120 2004 Dihedral : 4.956 52.165 1597 Min Nonbonded Distance : 2.551 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.01 % Favored : 93.99 % Rotamer: Outliers : 3.23 % Allowed : 22.91 % Favored : 73.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.22), residues: 1480 helix: 1.78 (0.19), residues: 778 sheet: -1.21 (0.34), residues: 178 loop : -1.63 (0.26), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 548 HIS 0.004 0.001 HIS D 172 PHE 0.012 0.001 PHE B 318 TYR 0.008 0.001 TYR B 261 ARG 0.003 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03493 ( 560) hydrogen bonds : angle 3.39483 ( 1665) covalent geometry : bond 0.00316 (11387) covalent geometry : angle 0.63195 (15501) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 94 time to evaluate : 1.286 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7277 (tp30) REVERT: B 223 LYS cc_start: 0.7607 (ttmt) cc_final: 0.6985 (tttp) REVERT: B 235 MET cc_start: 0.8220 (tpt) cc_final: 0.7545 (mtp) REVERT: C 1 MET cc_start: 0.6517 (mtt) cc_final: 0.5690 (tmt) REVERT: C 157 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8487 (tt) REVERT: C 244 MET cc_start: 0.8587 (mmm) cc_final: 0.8369 (mmp) REVERT: C 286 ARG cc_start: 0.8246 (OUTLIER) cc_final: 0.8015 (mtp180) REVERT: C 293 ILE cc_start: 0.8049 (OUTLIER) cc_final: 0.7387 (pt) REVERT: D 303 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7278 (tp30) REVERT: E 555 LEU cc_start: 0.6276 (mt) cc_final: 0.6035 (mt) REVERT: E 568 TYR cc_start: 0.0459 (OUTLIER) cc_final: -0.0376 (t80) outliers start: 39 outliers final: 27 residues processed: 123 average time/residue: 1.3788 time to fit residues: 184.0244 Evaluate side-chains 126 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 93 time to evaluate : 1.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 122 CYS Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 157 LEU Chi-restraints excluded: chain C residue 286 ARG Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 303 GLU Chi-restraints excluded: chain E residue 504 VAL Chi-restraints excluded: chain E residue 568 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 77 optimal weight: 2.9990 chunk 113 optimal weight: 0.6980 chunk 9 optimal weight: 1.9990 chunk 52 optimal weight: 1.9990 chunk 96 optimal weight: 6.9990 chunk 144 optimal weight: 5.9990 chunk 141 optimal weight: 5.9990 chunk 130 optimal weight: 0.9990 chunk 119 optimal weight: 0.0040 chunk 16 optimal weight: 3.9990 chunk 69 optimal weight: 0.3980 overall best weight: 0.8196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 172 HIS E 514 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3746 r_free = 0.3746 target = 0.159095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3150 r_free = 0.3150 target = 0.107079 restraints weight = 11926.703| |-----------------------------------------------------------------------------| r_work (start): 0.3116 rms_B_bonded: 1.86 r_work: 0.2983 rms_B_bonded: 2.03 restraints_weight: 0.5000 r_work: 0.2864 rms_B_bonded: 3.31 restraints_weight: 0.2500 r_work (final): 0.2864 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.1886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 11387 Z= 0.118 Angle : 0.609 15.453 15501 Z= 0.290 Chirality : 0.044 0.298 1875 Planarity : 0.005 0.121 2004 Dihedral : 4.785 50.421 1597 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.88 % Favored : 94.12 % Rotamer: Outliers : 2.98 % Allowed : 23.16 % Favored : 73.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.22), residues: 1480 helix: 1.90 (0.19), residues: 780 sheet: -1.17 (0.35), residues: 178 loop : -1.55 (0.27), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 548 HIS 0.003 0.001 HIS D 172 PHE 0.014 0.001 PHE B 318 TYR 0.007 0.001 TYR B 261 ARG 0.002 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.03168 ( 560) hydrogen bonds : angle 3.30331 ( 1665) covalent geometry : bond 0.00276 (11387) covalent geometry : angle 0.60863 (15501) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2960 Ramachandran restraints generated. 1480 Oldfield, 0 Emsley, 1480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 95 time to evaluate : 1.154 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7191 (tp30) REVERT: B 223 LYS cc_start: 0.7491 (ttmt) cc_final: 0.6865 (tttp) REVERT: B 235 MET cc_start: 0.8178 (tpt) cc_final: 0.7433 (mtp) REVERT: C 1 MET cc_start: 0.6542 (mtt) cc_final: 0.5696 (tmt) REVERT: C 286 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7949 (mtp180) REVERT: C 293 ILE cc_start: 0.7923 (OUTLIER) cc_final: 0.7241 (pt) REVERT: D 1 MET cc_start: 0.6552 (ptp) cc_final: 0.5164 (ttm) REVERT: E 555 LEU cc_start: 0.6220 (mt) cc_final: 0.5958 (mt) REVERT: E 568 TYR cc_start: 0.0823 (OUTLIER) cc_final: 0.0039 (t80) outliers start: 36 outliers final: 26 residues processed: 119 average time/residue: 1.3881 time to fit residues: 178.4199 Evaluate side-chains 125 residues out of total 1209 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 95 time to evaluate : 1.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 237 GLU Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 102 VAL Chi-restraints excluded: chain C residue 122 CYS Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 286 ARG Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 36 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 50 ASP Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 127 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 146 VAL Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain E residue 568 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 58 optimal weight: 0.6980 chunk 145 optimal weight: 40.0000 chunk 5 optimal weight: 0.7980 chunk 1 optimal weight: 2.9990 chunk 25 optimal weight: 0.7980 chunk 86 optimal weight: 0.6980 chunk 63 optimal weight: 2.9990 chunk 100 optimal weight: 0.5980 chunk 133 optimal weight: 7.9990 chunk 91 optimal weight: 0.9990 chunk 107 optimal weight: 0.0040 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 HIS B 172 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.160778 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.108529 restraints weight = 11673.183| |-----------------------------------------------------------------------------| r_work (start): 0.3140 rms_B_bonded: 1.91 r_work: 0.3003 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.2878 rms_B_bonded: 3.46 restraints_weight: 0.2500 r_work (final): 0.2878 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.1960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 11387 Z= 0.107 Angle : 0.602 14.763 15501 Z= 0.284 Chirality : 0.044 0.284 1875 Planarity : 0.005 0.117 2004 Dihedral : 4.670 48.768 1597 Min Nonbonded Distance : 2.562 Molprobity Statistics. All-atom Clashscore : 5.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % Rotamer: Outliers : 2.56 % Allowed : 23.66 % Favored : 73.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.09 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.22), residues: 1480 helix: 2.05 (0.19), residues: 778 sheet: -1.12 (0.35), residues: 178 loop : -1.45 (0.27), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 548 HIS 0.002 0.001 HIS B 58 PHE 0.015 0.001 PHE B 318 TYR 0.007 0.001 TYR A 261 ARG 0.002 0.000 ARG A 51 Details of bonding type rmsd hydrogen bonds : bond 0.02883 ( 560) hydrogen bonds : angle 3.24696 ( 1665) covalent geometry : bond 0.00247 (11387) covalent geometry : angle 0.60190 (15501) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8125.93 seconds wall clock time: 139 minutes 48.38 seconds (8388.38 seconds total)